CID 123897633

C28H32BN2O6 — CID 123897633

IUPAC—
SMILESCOc1cc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)ccc1OCCN1CCCC1.[B]
InChIInChI=1S/C28H32N2O6.B/c1-34-27-15-19(7-10-26(27)35-14-13-29-11-2-3-12-29)18-36-25-6-4-5-21-22(25)17-30(28(21)33)23-9-8-20(31)16-24(23)32;/h4-7,10,15,23H,2-3,8-9,11-14,16-18H2,1H3;
InChIKeyCTJIJIPGBFHSJY-UHFFFAOYSA-N
MW503.38 g/mol
LogP3.01
Rot. Bonds9

About CID 123897633

CID 123897633 (PubChem CID 123897633) has the molecular formula C28H32BN2O6 and a molecular weight of 503.38 g/mol.

Molecular Properties

Compound NameCID 123897633
PubChem CID123897633
Molecular FormulaC28H32BN2O6
Molecular Weight503.38 g/mol
Exact Mass503.24
IUPAC Name—
SMILESCOc1cc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)ccc1OCCN1CCCC1.[B]
InChIInChI=1S/C28H32N2O6.B/c1-34-27-15-19(7-10-26(27)35-14-13-29-11-2-3-12-29)18-36-25-6-4-5-21-22(25)17-30(28(21)33)23-9-8-20(31)16-24(23)32;/h4-7,10,15,23H,2-3,8-9,11-14,16-18H2,1H3;
InChIKeyCTJIJIPGBFHSJY-UHFFFAOYSA-N
XLogP3.01
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 123897633 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 123897633?
The IUPAC name of CID 123897633 (CID 123897633) is not available.
What is the SMILES notation for CID 123897633?
The canonical SMILES for CID 123897633 is COc1cc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)ccc1OCCN1CCCC1.[B].
What is the InChIKey of CID 123897633?
The InChIKey is CTJIJIPGBFHSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6.B/c1-34-27-15-19(7-10-26(27)35-14-13-29-11-2-3-12-29)18-36-25-6-4-5-21-22(25)17-30(28(21)33)23-9-8-20(31)16-24(23)32;/h4-7,10,15,23H,2-3,8-9,11-14,16-18H2,1H3;.
What are the key properties of CID 123897633?
CID 123897633 has a molecular weight of 503.38 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123897633 is sourced from PubChem (CID 123897633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).